Basic information
- CAS
4887-30-3- Standard SMILES
CCCCCCCCOC(=O)CCCCC- InChIKey
CMNMHJVRZHGAAK-UHFFFAOYSA-N- Molecular formula
- C14H28O2
- Average molar mass
- 228.37 g/mol
- Monoisotopic mass
- 228.20893014
Overview
Octyl hexanoate is a carboxylic ester.
Names & identifiers
- Preferred name
- Octyl hexanoate
- IUPAC
- octyl hexanoate
- English name
- N-OCTYL CAPROATE
- Molecular formula
- C14H28O2
- Molecular weight
- 228.37
Names & synonyms
Octyl hexanoate4887-30-3Hexanoic acid, octyl esterOCTYL CAPROATEn-OCTYL CAPROATEEINECS 225-499-41-OCTYL HEXANOATENSC-53816AI3-0603819B54293W4WE(8:0/6:0)DTXSID40197620
Show more names
Caproic acid octyl ester
NSC 53816RefChem:856092DTXCID00120111225-499-4hexanoic acid octyl estern-octyl hexanoateOctyl hexanoate #UNII-19B54293W4
Database identifiers
- CAS
4887-30-3- PubChem CID
- 21006
- DTXSID
DTXSID40197620- ChEBI
CHEBI:179787- UNII
- 19B54293W4
- EC Number
- 225-499-4
- Nikkaji
- J115.076F
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -28 °C · -28°C
- Boiling point
- 275.25 °C · 275.25°C
- Density
- 0.8603 · 0.8603
- refractive index
- 1.4326 · 1.4326
- FLAVIS Number
- 9.677 · 09.677 | Octyl hexanoate
- form
- oily liquid
- color
- Colorless
- Odor
- BLAND FRUITY, MILD HERBACEOUS
- LogP
- 5.88 · 5.880 (est)
- FDA UNII
- 19 B54293W4 · 19B54293W4
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexanoic acid, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers7 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
CSSBIO COMPANY LIMITED0756-8828-007
上海问彩新材料科技有限公司15721586846 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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